Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics
Abstract
We have implemented the use of mixed basis sets of Gaussian one- and two-electron (geminal) functions for the calculation of second-order Møller–Plesset (MP2) correlation energies. In this paper, we describe some aspects of this implementation, including different forms chosen for the pair functions. Computational results are presented for some closed-shell atoms and diatomics. Our calculations indicate that the method presented is capable of yielding highly accurate second-order correlation energies with rather modest Gaussian orbital basis sets, providing an alternative route to highly accurate wave functions. For the neon atom, the hydrogen molecule, and the